NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
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623996 |
6be7   |
30355 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6be7
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 65
_Distance_constraint_stats_list.Viol_count 295
_Distance_constraint_stats_list.Viol_total 1485.493
_Distance_constraint_stats_list.Viol_max 0.832
_Distance_constraint_stats_list.Viol_rms 0.1395
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0571
_Distance_constraint_stats_list.Viol_average_violations_only 0.2518
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ASP 0.075 0.075 8 0 "[ . 1 . 2]"
1 2 ASP 27.450 0.816 7 12 "[******+ *1* -*. *2]"
1 3 PRO 11.256 0.587 18 1 "[ . 1 . + 2]"
1 4 THR 13.199 0.615 3 5 "[* +-. 1 . **2]"
1 5 DPR 5.459 0.672 19 4 "[* *-. 1 . +2]"
1 7 GLN 45.601 0.832 17 17 "[******* ****-** +**2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASP HA 1 2 ASP H 3.500 2.300 4.700 3.478 3.187 3.683 . 0 0 "[ . 1 . 2]" 1
2 1 1 ASP QB 1 2 ASP HA 3.500 2.300 4.700 4.249 3.877 4.775 0.075 8 0 "[ . 1 . 2]" 1
3 1 2 ASP H 1 2 ASP HA 3.500 2.300 4.700 2.922 2.795 3.071 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASP H 1 2 ASP HB2 3.500 2.300 4.700 2.707 2.170 3.026 0.130 20 0 "[ . 1 . 2]" 1
5 1 2 ASP H 1 2 ASP HB3 3.500 2.300 4.700 2.509 2.227 3.292 0.073 2 0 "[ . 1 . 2]" 1
6 1 2 ASP H 1 3 PRO HA 4.500 2.900 6.100 5.216 4.922 5.499 . 0 0 "[ . 1 . 2]" 1
7 1 2 ASP H 1 3 PRO HD2 4.500 2.900 6.100 4.993 4.736 5.260 . 0 0 "[ . 1 . 2]" 1
8 1 2 ASP H 1 3 PRO HD3 4.500 2.900 6.100 4.780 4.217 5.252 . 0 0 "[ . 1 . 2]" 1
9 1 2 ASP H 1 7 GLN QB 4.500 2.900 6.100 3.605 2.919 4.049 . 0 0 "[ . 1 . 2]" 1
10 1 2 ASP H 1 7 GLN HG2 4.500 2.900 6.100 6.344 4.501 6.847 0.747 3 4 "[* +-. 1 *. 2]" 1
11 1 2 ASP H 1 7 GLN HG3 4.500 2.900 6.100 6.244 5.678 6.601 0.501 13 1 "[ . 1 + . 2]" 1
12 1 2 ASP HA 1 2 ASP HB2 4.500 2.900 6.100 2.492 2.237 2.871 0.663 14 4 "[ - * 1 *+. 2]" 1
13 1 2 ASP HA 1 2 ASP HB3 3.500 2.900 4.700 3.000 2.831 3.119 0.069 20 0 "[ . 1 . 2]" 1
14 1 2 ASP HA 1 3 PRO QG 4.500 2.900 6.100 3.989 3.823 4.263 . 0 0 "[ . 1 . 2]" 1
15 1 2 ASP HA 1 4 THR H 4.500 2.900 6.100 3.834 3.541 4.320 . 0 0 "[ . 1 . 2]" 1
16 1 2 ASP HB2 1 3 PRO HD2 4.500 2.900 6.100 4.267 3.900 4.628 . 0 0 "[ . 1 . 2]" 1
17 1 2 ASP HB2 1 4 THR H 4.500 2.900 6.100 4.551 4.151 4.836 . 0 0 "[ . 1 . 2]" 1
18 1 2 ASP HB2 1 7 GLN H 4.500 2.900 6.100 5.530 4.904 6.069 . 0 0 "[ . 1 . 2]" 1
19 1 2 ASP HB2 1 7 GLN QB 4.500 2.900 6.100 3.859 2.905 4.481 . 0 0 "[ . 1 . 2]" 1
20 1 2 ASP HB3 1 3 PRO HD2 4.500 2.900 6.100 4.395 2.912 4.928 . 0 0 "[ . 1 . 2]" 1
21 1 2 ASP HB3 1 4 THR H 4.500 2.900 6.100 3.649 2.883 4.111 0.017 20 0 "[ . 1 . 2]" 1
22 1 2 ASP HB3 1 7 GLN H 4.500 2.900 6.100 3.905 3.410 4.540 . 0 0 "[ . 1 . 2]" 1
23 1 2 ASP HB3 1 7 GLN QB 4.500 2.900 6.100 2.475 2.084 3.044 0.816 7 8 "[-* **+ *1* . *2]" 1
24 1 3 PRO HA 1 3 PRO QB 3.500 2.300 4.700 2.152 2.000 2.284 0.300 5 0 "[ . 1 . 2]" 1
25 1 3 PRO HA 1 3 PRO HB3 3.500 2.300 4.700 2.246 2.032 2.383 0.268 5 0 "[ . 1 . 2]" 1
26 1 3 PRO HA 1 3 PRO QD 3.500 2.300 4.700 3.299 3.075 3.485 . 0 0 "[ . 1 . 2]" 1
27 1 3 PRO HA 1 3 PRO QG 3.500 2.300 4.700 3.308 2.638 3.551 . 0 0 "[ . 1 . 2]" 1
28 1 3 PRO HA 1 4 THR H 4.500 2.900 6.100 3.488 3.298 3.602 . 0 0 "[ . 1 . 2]" 1
29 1 3 PRO HA 1 4 THR HA 4.500 2.900 6.100 4.870 4.683 5.118 . 0 0 "[ . 1 . 2]" 1
30 1 3 PRO QB 1 3 PRO HD2 4.500 2.900 6.100 3.357 2.833 3.569 0.067 2 0 "[ . 1 . 2]" 1
31 1 3 PRO QB 1 4 THR H 4.500 2.900 6.100 3.425 2.897 3.815 0.003 5 0 "[ . 1 . 2]" 1
32 1 3 PRO QB 1 4 THR HA 4.500 2.900 6.100 4.034 3.510 4.420 . 0 0 "[ . 1 . 2]" 1
33 1 3 PRO HB2 1 3 PRO HD2 4.500 2.900 6.100 3.795 2.908 4.208 . 0 0 "[ . 1 . 2]" 1
34 1 3 PRO HB3 1 3 PRO HD2 4.500 2.900 6.100 3.869 3.737 4.044 . 0 0 "[ . 1 . 2]" 1
35 1 3 PRO HB3 1 3 PRO HD3 4.500 2.900 6.100 3.215 2.565 4.213 0.335 17 0 "[ . 1 . 2]" 1
36 1 3 PRO HD2 1 3 PRO QG 3.500 2.300 4.700 2.210 1.984 2.353 0.316 9 0 "[ . 1 . 2]" 1
37 1 3 PRO HD2 1 4 THR H 3.500 2.300 4.700 2.982 2.427 3.423 . 0 0 "[ . 1 . 2]" 1
38 1 3 PRO HD3 1 3 PRO QG 3.500 2.300 4.700 2.221 2.052 2.386 0.248 14 0 "[ . 1 . 2]" 1
39 1 3 PRO QG 1 4 THR H 3.500 2.300 4.700 3.182 2.198 4.382 0.102 20 0 "[ . 1 . 2]" 1
40 1 3 PRO QG 1 4 THR MG 4.500 2.900 6.100 5.359 4.375 6.687 0.587 18 1 "[ . 1 . + 2]" 1
41 1 4 THR H 1 4 THR HA 3.500 2.300 4.700 2.786 2.595 3.001 . 0 0 "[ . 1 . 2]" 1
42 1 4 THR H 1 4 THR HB 3.500 2.300 4.700 2.720 2.248 2.989 0.052 5 0 "[ . 1 . 2]" 1
43 1 4 THR H 1 4 THR MG 4.500 2.900 6.100 3.744 3.606 3.855 . 0 0 "[ . 1 . 2]" 1
44 1 4 THR H 1 5 DPR HD2 4.500 2.900 6.100 5.242 4.955 5.496 . 0 0 "[ . 1 . 2]" 1
45 1 4 THR HA 1 4 THR HB 3.500 2.300 4.700 2.999 2.945 3.084 . 0 0 "[ . 1 . 2]" 1
46 1 4 THR HA 1 4 THR MG 3.500 2.300 4.700 2.304 2.092 2.722 0.208 12 0 "[ . 1 . 2]" 1
47 1 4 THR HA 1 5 DPR HD2 3.500 2.300 4.700 2.640 2.318 2.886 . 0 0 "[ . 1 . 2]" 1
48 1 4 THR HB 1 4 THR MG 3.500 2.300 4.700 2.138 1.993 2.244 0.307 9 0 "[ . 1 . 2]" 1
49 1 4 THR HB 1 5 DPR HD2 4.500 2.900 6.100 4.637 4.142 5.179 . 0 0 "[ . 1 . 2]" 1
50 1 4 THR HB 1 7 GLN HG2 4.500 2.900 6.100 5.822 4.701 6.345 0.245 4 0 "[ . 1 . 2]" 1
51 1 4 THR HB 1 7 GLN HG3 4.500 2.900 6.100 4.709 3.873 5.586 . 0 0 "[ . 1 . 2]" 1
52 1 4 THR MG 1 5 DPR HA 4.500 2.900 6.100 3.692 3.216 4.114 . 0 0 "[ . 1 . 2]" 1
53 1 4 THR MG 1 5 DPR HD2 4.500 2.900 6.100 2.731 2.285 3.504 0.615 3 3 "[* +-. 1 . 2]" 1
54 1 4 THR MG 1 7 GLN HG2 4.500 2.900 6.100 5.948 5.015 6.672 0.572 19 1 "[ . 1 . +2]" 1
55 1 4 THR MG 1 7 GLN HG3 4.500 2.900 6.100 4.875 4.112 5.798 . 0 0 "[ . 1 . 2]" 1
56 1 5 DPR HA 1 5 DPR HD2 4.500 2.900 6.100 3.390 3.097 3.740 . 0 0 "[ . 1 . 2]" 1
57 1 5 DPR HA 1 7 GLN H 4.500 2.900 6.100 4.154 3.668 4.594 . 0 0 "[ . 1 . 2]" 1
58 1 5 DPR HA 1 7 GLN HG2 4.500 2.900 6.100 4.890 2.663 6.772 0.672 19 1 "[ . 1 . +2]" 1
59 1 5 DPR HA 1 7 GLN HG3 4.500 2.900 6.100 3.459 2.934 5.386 . 0 0 "[ . 1 . 2]" 1
60 1 7 GLN H 1 7 GLN HA 4.500 2.900 6.100 2.918 2.754 3.007 0.146 5 0 "[ . 1 . 2]" 1
61 1 7 GLN H 1 7 GLN QB 4.500 2.900 6.100 2.340 2.068 2.525 0.832 17 11 "[ *** **-** * + *2]" 1
62 1 7 GLN H 1 7 GLN HG2 4.500 2.900 6.100 3.957 2.805 4.524 0.095 9 0 "[ . 1 . 2]" 1
63 1 7 GLN H 1 7 GLN HG3 4.500 2.900 6.100 2.933 2.371 4.274 0.529 18 1 "[ . 1 . + 2]" 1
64 1 7 GLN HA 1 7 GLN HG2 4.500 2.900 6.100 2.579 2.308 2.873 0.592 4 2 "[ +. 1- . 2]" 1
65 1 7 GLN HA 1 7 GLN HG3 4.500 2.900 6.100 2.823 2.405 3.672 0.495 19 0 "[ . 1 . 2]" 1
stop_
save_
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